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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'santi' and Initial = 'md'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50240899
PNG
(5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3-methoxy-chrom...)
Show SMILES COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
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n/an/a 4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM26663
PNG
((2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phe...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccccc1 |r|
Show InChI InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112718
BindingDB Entry DOI: 10.7270/Q2SB49GQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50292535
PNG
(5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-c...)
Show SMILES COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O
Show InChI InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3
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n/an/a 50n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112718
BindingDB Entry DOI: 10.7270/Q2SB49GQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50464571
PNG
(CHEBI:70009 | CHEMBL1689269 | Myricetin 3,3'',4''-...)
Show SMILES COc1cc(cc(O)c1OC)-c1oc2cc(O)cc(O)c2c(=O)c1OC
Show InChI InChI=1S/C18H16O8/c1-23-13-5-8(4-11(21)17(13)24-2)16-18(25-3)15(22)14-10(20)6-9(19)7-12(14)26-16/h4-7,19-21H,1-3H3
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Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50240898
PNG
(5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxy-phenyl)-c...)
Show SMILES COc1ccc(cc1)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC
Show InChI InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
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n/an/a 220n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50140241
PNG
(Allopurinol | Aloral | Aluline 100 | Aluline 300 |...)
Show SMILES O=c1[nH]cnc2[nH]ncc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 250n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50237231
PNG
(CHEMBL4063130)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2-[#8]-[#6](-[#6]-[#6](=O)-c2c1-[#8])-c1ccc(-[#8])c(-[#8])c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C25H28O6/c1-13(2)5-7-16-15(9-10-18(26)24(16)29)21-12-20(28)23-22(31-21)11-19(27)17(25(23)30)8-6-14(3)4/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3
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n/an/a 750n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs


Bioorg Med Chem Lett 27: 1789-1794 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.058
BindingDB Entry DOI: 10.7270/Q2MW2KDB
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50237232
PNG
(CHEMBL516671)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6](-[#8]-c12)-c1cc(c(-[#8])cc1-[#8])C([#6])([#6])[#6]=[#6]
Show InChI InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs


Bioorg Med Chem Lett 27: 1789-1794 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.058
BindingDB Entry DOI: 10.7270/Q2MW2KDB
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50464570
PNG
(CHEMBL3407503)
Show SMILES COc1cc(cc(OC)c1OC)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC
Show InChI InChI=1S/C20H20O9/c1-24-12-6-9(7-13(25-2)19(12)27-4)17-20(28-5)16(23)14-11(29-17)8-10(21)18(26-3)15(14)22/h6-8,21-22H,1-5H3
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n/an/a 4.54E+3n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50237229
PNG
(CHEMBL4083227)
Show SMILES [#6]-[#8]-c1cc(-[#8])c(cc1-[#6]-1-[#6]-[#6](=O)-c2c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2-[#8]-1)C([#6])([#6])[#6]=[#6]
Show InChI InChI=1S/C26H30O6/c1-7-26(4,5)17-10-16(21(31-6)12-19(17)28)22-13-20(29)24-23(32-22)11-18(27)15(25(24)30)9-8-14(2)3/h7-8,10-12,22,27-28,30H,1,9,13H2,2-6H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs


Bioorg Med Chem Lett 27: 1789-1794 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.058
BindingDB Entry DOI: 10.7270/Q2MW2KDB
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50237230
PNG
(CHEMBL4101226)
Show SMILES [#6]-[#8]-c1cc(-[#8])c(cc1-[#6]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1)C([#6])([#6])[#6]=[#6]
Show InChI InChI=1S/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs


Bioorg Med Chem Lett 27: 1789-1794 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.058
BindingDB Entry DOI: 10.7270/Q2MW2KDB
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50464572
PNG
(CHEMBL3407749)
Show SMILES COc1cc(cc(O)c1OC)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC
Show InChI InChI=1S/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3
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n/an/a 6.95E+3n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50464569
PNG
(7-Trimethylkaempferol | CHEMBL77686)
Show SMILES COc1ccc(cc1)-c1oc2cc(OC)cc(O)c2c(=O)c1OC
Show InChI InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
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n/an/a 9.79E+3n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50464573
PNG
(CHEMBL521934)
Show SMILES COc1ccc(cc1)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC
Show InChI InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3
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n/an/a 1.49E+4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50464574
PNG
(CHEMBL4294702)
Show SMILES COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)c(OC)c1)c(OC)c2=O
Show InChI InChI=1S/C19H18O8/c1-23-10-7-11(20)15-13(8-10)27-17(19(26-4)16(15)22)9-5-12(21)18(25-3)14(6-9)24-2/h5-8,20-21H,1-4H3
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n/an/a 2.10E+4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...


Eur J Med Chem 143: 577-582 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.071
BindingDB Entry DOI: 10.7270/Q2X35144
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50521808
PNG
(CHEMBL4462424)
Show SMILES COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1C
Show InChI InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
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n/an/a 2.50E+4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16F0 cells assessed as reduction in melanin production incubated for 24 hrs by spectrophotometric analysis


Bioorg Med Chem 27: 3722-3728 (2019)


Article DOI: 10.1016/j.bmc.2019.06.041
BindingDB Entry DOI: 10.7270/Q2D22212
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50565698
PNG
(CHEMBL3085398)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1cc(c(-[#8])cc1-[#8])C([#6])([#6])[#6]=[#6] |r|
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n/an/a 2.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112718
BindingDB Entry DOI: 10.7270/Q2SB49GQ
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50521808
PNG
(CHEMBL4462424)
Show SMILES COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1C
Show InChI InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
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n/an/a 3.01E+4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16F0 cells using L-DOPA as substrate by UV-Visible spectrophotometric analysis


Bioorg Med Chem 27: 3722-3728 (2019)


Article DOI: 10.1016/j.bmc.2019.06.041
BindingDB Entry DOI: 10.7270/Q2D22212
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50521808
PNG
(CHEMBL4462424)
Show SMILES COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1C
Show InChI InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
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n/an/a 6.31E+4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate preincubated for 10 mins followed by substrate addition by UV-Visibl...


Bioorg Med Chem 27: 3722-3728 (2019)


Article DOI: 10.1016/j.bmc.2019.06.041
BindingDB Entry DOI: 10.7270/Q2D22212
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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n/an/a 8.97E+4n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16F0 cells using L-DOPA as substrate by UV-Visible spectrophotometric analysis


Bioorg Med Chem 27: 3722-3728 (2019)


Article DOI: 10.1016/j.bmc.2019.06.041
BindingDB Entry DOI: 10.7270/Q2D22212
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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Article
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n/an/a 1.30E+5n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate preincubated for 10 mins followed by substrate addition by UV-Visibl...


Bioorg Med Chem 27: 3722-3728 (2019)


Article DOI: 10.1016/j.bmc.2019.06.041
BindingDB Entry DOI: 10.7270/Q2D22212
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a 2.00E+6n/an/an/an/an/an/a



Universidad Nacional de C£rdoba

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs


Bioorg Med Chem Lett 27: 1789-1794 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.058
BindingDB Entry DOI: 10.7270/Q2MW2KDB
More data for this
Ligand-Target Pair